Quantum chemical characterization of the cytosine: 2-aminopurine base pair

Edward C. Sherer, Christopher J. Cramer

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

The nature of the base pairing between cytosine and 2-aminopurine is investigated by means of quantum mechanical calculations including electron correlation and accounting for the effects of aqueous solvation. At neutral pH, both a neutral wobble base pair and a Watson-Crick-like base pair having a protonated 2-aminopurine are predicted to be close to one another in energy; other previously proposed forms are found to be too high in energy to be of significant chemical interest. Accounting for the energetics of helix embedding suggests that the equilibrium between the two low-energy motifs is quite sensitive to local environment.

Original languageEnglish (US)
Pages (from-to)1167-1179
Number of pages13
JournalJournal of Computational Chemistry
Volume22
Issue number11
DOIs
StatePublished - Aug 1 2001

Keywords

  • Base pairing
  • DNA
  • Interaction energy
  • RNA
  • Tautomer
  • Watson-Crick
  • Wobble pair

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